data_DAY
# 
_chem_comp.id                                    DAY 
_chem_comp.name                                  1-[(1R,2R,3aS,3bS,10aR,10bS,11S,12aS)-1,11-dihydroxy-2,5,10a,12a-tetramethyl-7-phenyl-1,2,3,3a,3b,7,10,10a,10b,11,12,12a-dodecahydrocyclopenta[5,6]naphtho[1,2-f]indazol-1-yl]-2-hydroxyethanone 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C30 H36 N2 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         
;Deacylcortivazol; 11beta,17,21-Trihydroxy-6,16alpha-dimethyl-2'-phenyl-2'H-pregna-2,4,6-trieno(3,2-c)pyrazol-20-one; 2'H-Pregna-2,4,6-trieno(3,2-c)pyrazol-20-one, 11,17,21-trihydroxy-6,16-dimethyl-2'-phenyl-(11beta,16alpha)-(9CI); 6,16A-DIMETHYLPREGNA-4,6-DIENE-11B,17A,21-TRIOL-20-ONE-2'-PHENYL-(3,2-C)- PYRAZO
;
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-01-02 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        488.618 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DAY 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        3BQD 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
DAY C1   C1   C 0 1 N N N 38.142 31.611 9.944  -1.383 1.933  -0.007 C1   DAY 1  
DAY O1   O1   O 0 1 N N N 38.353 28.423 11.296 1.658  2.056  0.958  O1   DAY 2  
DAY C2   C2   C 0 1 Y N N 37.845 32.848 9.515  -2.864 1.884  -0.225 C2   DAY 3  
DAY C3   C3   C 0 1 Y N N 38.224 33.260 8.126  -3.621 0.727  -0.095 C3   DAY 4  
DAY C4   C4   C 0 1 N N N 39.003 32.215 7.277  -3.006 -0.554 0.253  C4   DAY 5  
DAY C5   C5   C 0 1 N N N 39.306 30.966 7.773  -1.676 -0.574 0.489  C5   DAY 6  
DAY C6   C6   C 0 1 N N N 40.468 30.230 6.985  -1.041 -1.884 0.729  C6   DAY 7  
DAY C7   C7   C 0 1 N N N 41.115 29.038 7.649  0.282  -1.997 0.757  C7   DAY 8  
DAY C8   C8   C 0 1 N N S 40.608 28.524 9.042  1.201  -0.834 0.572  C8   DAY 9  
DAY C9   C9   C 0 1 N N S 40.017 29.734 9.941  0.509  0.292  -0.209 C9   DAY 10 
DAY C10  C10  C 0 1 N N R 38.850 30.495 9.182  -0.805 0.636  0.488  C10  DAY 11 
DAY C11  C11  C 0 1 N N S 39.507 29.259 11.373 1.411  1.512  -0.340 C11  DAY 12 
DAY C12  C12  C 0 1 N N N 40.551 28.478 12.148 2.753  1.130  -0.994 C12  DAY 13 
DAY C13  C13  C 0 1 N N S 41.188 27.284 11.308 3.383  0.043  -0.148 C13  DAY 14 
DAY C14  C14  C 0 1 N N S 41.720 27.856 9.903  2.453  -1.202 -0.196 C14  DAY 15 
DAY C15  C15  C 0 1 N N N 42.532 26.610 9.335  3.343  -2.275 0.440  C15  DAY 16 
DAY C16  C16  C 0 1 N N R 43.042 25.902 10.571 4.734  -1.993 -0.191 C16  DAY 17 
DAY C17  C17  C 0 1 N N R 42.501 26.713 11.833 4.726  -0.504 -0.619 C17  DAY 18 
DAY C18  C18  C 0 1 N N N 40.096 26.120 10.989 3.503  0.523  1.299  C18  DAY 19 
DAY C19  C19  C 0 1 N N N 37.576 29.632 8.772  -0.420 0.879  1.949  C19  DAY 20 
DAY C20  C20  C 0 1 N N N 42.252 25.752 13.078 5.855  0.238  0.048  C20  DAY 21 
DAY C21  C21  C 0 1 N N N 41.731 26.244 14.456 6.419  1.482  -0.588 C21  DAY 22 
DAY N1   N1   N 0 1 Y N N 37.574 34.512 7.740  -4.913 1.050  -0.350 N1   DAY 23 
DAY O2   O2   O 0 1 N N N 43.471 27.771 12.170 4.833  -0.397 -2.040 O2   DAY 24 
DAY O3   O3   O 0 1 N N N 42.475 24.552 12.980 6.307  -0.164 1.093  O3   DAY 25 
DAY O4   O4   O 0 1 N N N 41.272 25.196 15.295 7.471  2.000  0.228  O4   DAY 26 
DAY C22  C22  C 0 1 Y N N 37.113 34.097 10.216 -3.733 2.908  -0.575 C22  DAY 27 
DAY N2   N2   N 0 1 Y N N 37.220 34.976 8.915  -4.950 2.421  -0.651 N2   DAY 28 
DAY C23  C23  C 0 1 Y N N 37.709 34.583 5.475  -7.246 0.631  0.118  C23  DAY 29 
DAY C24  C24  C 0 1 Y N N 37.595 35.241 6.712  -6.008 0.178  -0.319 C24  DAY 30 
DAY C25  C25  C 0 1 Y N N 37.692 35.185 4.252  -8.323 -0.233 0.152  C25  DAY 31 
DAY C26  C26  C 0 1 Y N N 37.565 36.633 3.930  -8.169 -1.548 -0.248 C26  DAY 32 
DAY C27  C27  C 0 1 Y N N 37.431 36.672 6.525  -5.858 -1.141 -0.725 C27  DAY 33 
DAY C29  C29  C 0 1 Y N N 37.423 37.417 5.148  -6.937 -2.002 -0.683 C29  DAY 34 
DAY C28  C28  C 0 1 N N N 40.933 30.663 5.705  -1.901 -3.103 0.946  C28  DAY 35 
DAY C30  C30  C 0 1 N N N 44.562 25.916 10.489 4.948  -2.889 -1.412 C30  DAY 36 
DAY H1   H1   H 0 1 N N N 37.161 31.178 10.188 -0.901 2.192  -0.950 H1   DAY 37 
DAY HO1  HO1  H 0 1 N N N 38.037 28.237 12.172 2.227  2.837  0.955  HO1  DAY 38 
DAY H4   H4   H 0 1 N N N 39.313 32.475 6.276  -3.597 -1.456 0.320  H4   DAY 39 
DAY H1A  H1A  H 0 1 N N N 38.931 31.859 10.670 -1.163 2.713  0.722  H1A  DAY 40 
DAY H7   H7   H 0 1 N N N 41.935 28.534 7.160  0.712  -2.974 0.921  H7   DAY 41 
DAY H8   H8   H 0 1 N N N 39.836 27.782 8.789  1.487  -0.448 1.551  H8   DAY 42 
DAY H9   H9   H 0 1 N N N 40.858 30.423 10.105 0.269  -0.073 -1.208 H9   DAY 43 
DAY H11  H11  H 0 1 N N N 39.273 30.200 11.892 0.914  2.262  -0.955 H11  DAY 44 
DAY H12  H12  H 0 1 N N N 41.358 29.169 12.433 2.579  0.758  -2.004 H12  DAY 45 
DAY H12A H12A H 0 0 N N N 40.051 28.037 13.023 3.408  2.000  -1.028 H12A DAY 46 
DAY H14  H14  H 0 1 N N N 42.382 28.733 9.947  2.207  -1.456 -1.227 H14  DAY 47 
DAY H15  H15  H 0 1 N N N 41.885 25.952 8.737  3.380  -2.153 1.523  H15  DAY 48 
DAY H15A H15A H 0 0 N N N 43.346 26.914 8.661  2.995  -3.273 0.175  H15A DAY 49 
DAY H16  H16  H 0 1 N N N 42.701 24.859 10.655 5.521  -2.166 0.544  H16  DAY 50 
DAY H18  H18  H 0 1 N N N 39.850 26.131 9.917  2.507  0.628  1.731  H18  DAY 51 
DAY H18A H18A H 0 0 N N N 40.516 25.140 11.258 4.074  -0.204 1.877  H18A DAY 52 
DAY H18B H18B H 0 0 N N N 39.184 26.302 11.576 4.012  1.486  1.322  H18B DAY 53 
DAY H19  H19  H 0 1 N N N 36.965 29.433 9.665  0.209  0.061  2.299  H19  DAY 54 
DAY H19A H19A H 0 0 N N N 36.978 30.188 8.035  0.126  1.818  2.030  H19A DAY 55 
DAY H19B H19B H 0 0 N N N 37.905 28.678 8.333  -1.323 0.930  2.558  H19B DAY 56 
DAY H21  H21  H 0 1 N N N 42.556 26.758 14.970 6.811  1.239  -1.576 H21  DAY 57 
DAY H21A H21A H 0 0 N N N 40.874 26.906 14.263 5.632  2.230  -0.683 H21A DAY 58 
DAY HO2  HO2  H 0 1 N N N 43.680 27.727 13.096 5.668  -0.729 -2.398 HO2  DAY 59 
DAY HO4  HO4  H 0 1 N N N 41.169 24.402 14.783 7.882  2.802  -0.121 HO4  DAY 60 
DAY H22  H22  H 0 1 N N N 36.705 34.267 11.201 -3.454 3.935  -0.755 H22  DAY 61 
DAY H23  H23  H 0 1 N N N 37.819 33.509 5.495  -7.365 1.656  0.435  H23  DAY 62 
DAY H25  H25  H 0 1 N N N 37.783 34.523 3.403  -9.286 0.118  0.492  H25  DAY 63 
DAY H26  H26  H 0 1 N N N 37.577 37.044 2.932  -9.012 -2.222 -0.219 H26  DAY 64 
DAY H27  H27  H 0 1 N N N 37.304 37.274 7.412  -4.897 -1.496 -1.066 H27  DAY 65 
DAY H29  H29  H 0 1 N N N 37.314 38.491 5.103  -6.821 -3.029 -0.995 H29  DAY 66 
DAY H28  H28  H 0 1 N N N 40.078 30.774 5.022  -2.103 -3.580 -0.013 H28  DAY 67 
DAY H28A H28A H 0 0 N N N 41.447 31.630 5.810  -1.380 -3.804 1.598  H28A DAY 68 
DAY H28B H28B H 0 0 N N N 41.632 29.918 5.298  -2.842 -2.806 1.410  H28B DAY 69 
DAY H30  H30  H 0 1 N N N 44.873 25.919 9.434  4.158  -2.707 -2.140 H30  DAY 70 
DAY H30A H30A H 0 0 N N N 44.948 26.818 10.988 5.915  -2.665 -1.862 H30A DAY 71 
DAY H30B H30B H 0 0 N N N 44.964 25.021 10.986 4.924  -3.935 -1.104 H30B DAY 72 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
DAY C10 C1   SING N N 1  
DAY C2  C1   SING N N 2  
DAY C1  H1   SING N N 3  
DAY O1  C11  SING N N 4  
DAY O1  HO1  SING N N 5  
DAY C3  C2   DOUB Y N 6  
DAY C2  C22  SING Y N 7  
DAY C4  C3   SING N N 8  
DAY N1  C3   SING N N 9  
DAY C4  C5   DOUB N N 10 
DAY C4  H4   SING N N 11 
DAY C6  C5   SING N N 12 
DAY C5  C10  SING N N 13 
DAY C1  H1A  SING N N 14 
DAY C28 C6   SING N N 15 
DAY C6  C7   DOUB N N 16 
DAY C7  C8   SING N N 17 
DAY C7  H7   SING N N 18 
DAY C8  C14  SING N N 19 
DAY C8  C9   SING N N 20 
DAY C8  H8   SING N N 21 
DAY C10 C9   SING N N 22 
DAY C9  C11  SING N N 23 
DAY C9  H9   SING N N 24 
DAY C19 C10  SING N N 25 
DAY C11 C12  SING N N 26 
DAY C11 H11  SING N N 27 
DAY C13 C12  SING N N 28 
DAY C12 H12  SING N N 29 
DAY C12 H12A SING N N 30 
DAY C14 C13  SING N N 31 
DAY C18 C13  SING N N 32 
DAY C13 C17  SING N N 33 
DAY C15 C14  SING N N 34 
DAY C14 H14  SING N N 35 
DAY C15 C16  SING N N 36 
DAY C15 H15  SING N N 37 
DAY C15 H15A SING N N 38 
DAY C30 C16  SING N N 39 
DAY C16 C17  SING N N 40 
DAY C16 H16  SING N N 41 
DAY C17 O2   SING N N 42 
DAY C17 C20  SING N N 43 
DAY C18 H18  SING N N 44 
DAY C18 H18A SING N N 45 
DAY C18 H18B SING N N 46 
DAY C19 H19  SING N N 47 
DAY C19 H19A SING N N 48 
DAY C19 H19B SING N N 49 
DAY O3  C20  DOUB N N 50 
DAY C20 C21  SING Y N 51 
DAY C21 O4   SING Y N 52 
DAY C21 H21  SING N N 53 
DAY C21 H21A SING N N 54 
DAY C24 N1   SING N N 55 
DAY N1  N2   SING N N 56 
DAY O2  HO2  SING Y N 57 
DAY O4  HO4  SING Y N 58 
DAY N2  C22  DOUB N N 59 
DAY C22 H22  SING N N 60 
DAY C25 C23  DOUB Y N 61 
DAY C23 C24  SING N N 62 
DAY C23 H23  SING Y N 63 
DAY C27 C24  DOUB Y N 64 
DAY C26 C25  SING N N 65 
DAY C25 H25  SING Y N 66 
DAY C26 C29  DOUB N N 67 
DAY C26 H26  SING Y N 68 
DAY C29 C27  SING N N 69 
DAY C27 H27  SING N N 70 
DAY C29 H29  SING N N 71 
DAY C28 H28  SING N N 72 
DAY C28 H28A SING N N 73 
DAY C28 H28B SING N N 74 
DAY C30 H30  SING N N 75 
DAY C30 H30A SING N N 76 
DAY C30 H30B SING N N 77 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
DAY SMILES           ACDLabs              10.04 O=C(CO)C4(O)C(C)CC5C6C=C(C3=Cc1c(cnn1c2ccccc2)CC3(C6C(O)CC45C)C)C 
DAY InChI            InChI                1.02b 
InChI=1/C30H36N2O4/c1-17-10-21-23-11-18(2)30(36,26(35)16-33)29(23,4)14-25(34)27(21)28(3)13-19-15-31-32(24(19)12-22(17)28)20-8-6-5-7-9-20/h5-10,12,15,18,21,23,25,27,33-34,36H,11,13-14,16H2,1-4H3/t18-,21+,23+,25+,27-,28+,29+,30+/m1/s1 
DAY InChIKey         InChI                1.02b FKAINCOIINXAOK-UFVJYOHBBD 
DAY SMILES_CANONICAL CACTVS               3.341 C[C@@H]1C[C@H]2[C@@H]3C=C(C)C4=Cc5n(ncc5C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO)c6ccccc6 
DAY SMILES           CACTVS               3.341 C[CH]1C[CH]2[CH]3C=C(C)C4=Cc5n(ncc5C[C]4(C)[CH]3[CH](O)C[C]2(C)[C]1(O)C(=O)CO)c6ccccc6 
DAY SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@@H]1C[C@H]2[C@@H]3C=C(C4=Cc5c(cnn5c6ccccc6)C[C@@]4([C@H]3[C@H](C[C@@]2([C@]1(C(=O)CO)O)C)O)C)C 
DAY SMILES           "OpenEye OEToolkits" 1.5.0 CC1CC2C3C=C(C4=Cc5c(cnn5c6ccccc6)CC4(C3C(CC2(C1(C(=O)CO)O)C)O)C)C 
# 
_pdbx_chem_comp_identifier.comp_id           DAY 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           ACDLabs 
_pdbx_chem_comp_identifier.program_version   10.04 
_pdbx_chem_comp_identifier.identifier        1-[(1R,2R,3aS,3bS,10aR,10bS,11S,12aS)-1,11-dihydroxy-2,5,10a,12a-tetramethyl-7-phenyl-1,2,3,3a,3b,7,10,10a,10b,11,12,12a-dodecahydrocyclopenta[5,6]naphtho[1,2-f]indazol-1-yl]-2-hydroxyethanone 
# 
